4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate

C20H17O3S- — CID 20846953

IUPAC4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate
SMILESCCC(=O)CC(c1ccccc1)c1c([O-])sc2ccccc2c1=O
InChIInChI=1S/C20H18O3S/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,16,23H,2,12H2,1H3/p-1
InChIKeyHLRCOLAUYAPJFL-UHFFFAOYSA-M
MW337.42 g/mol
LogP3.84
Rot. Bonds5

About 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate

4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate (PubChem CID 20846953) has the molecular formula C20H17O3S- and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate.

Molecular Properties

Compound Name4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate
PubChem CID20846953
Molecular FormulaC20H17O3S-
Molecular Weight337.42 g/mol
Exact Mass337.09
IUPAC Name4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate
SMILESCCC(=O)CC(c1ccccc1)c1c([O-])sc2ccccc2c1=O
InChIInChI=1S/C20H18O3S/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,16,23H,2,12H2,1H3/p-1
InChIKeyHLRCOLAUYAPJFL-UHFFFAOYSA-M
XLogP3.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate?
The IUPAC name of 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate (CID 20846953) is 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate.
What is the SMILES notation for 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate?
The canonical SMILES for 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate is CCC(=O)CC(c1ccccc1)c1c([O-])sc2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate?
The InChIKey is HLRCOLAUYAPJFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O3S/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,16,23H,2,12H2,1H3/p-1.
What are the key properties of 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate?
4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate has a molecular weight of 337.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate is sourced from PubChem (CID 20846953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).